![CAS 1379315-43-1 Ethyl 2-bromo-4H-pyrrolo[2,3-d]thiazole-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1379315-43-1.gif)
CAS RN: 1379315-43-1
Ethyl 2-bromo-4H-pyrrolo[2,3-d]thiazole-5-carboxylate
- Product code: SSC-047727
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1379315-43-1 / ethyl 2-bromo-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
Basic Information
CAS
1379315-43-1
Multi CAS
No
Molecular Formula
C8H7BrN2O2S
Molecular Weight
275.120000
Exact Mass
273.941160
SMILES
CCOC(=O)C1=CC2=C(N1)N=C(S2)Br
InChI
InChI=1S/C8H7BrN2O2S/c1-2-13-7(12)4-3-5-6(10-4)11-8(9)14-5/h3,10H,2H2,1H3
InChIKey
VDQOQPSKAASEBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
8
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.63
TPSA
54.98
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
3.1
Consensus LogP
2.64
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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